CAS 68809-64-3 Ethyl 1,4-dimethyl-1H-pyrazole-5-carboxylate (HCID 21784699)

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Basic information

CAS: 68809-64-3
Standard SMILES: CCOC(=O)c1c(C)cnn1C
InChIKey: DXLLCQUNSCYBAB-UHFFFAOYSA-N
Molecular formula: C8H12N2O2
Average molar mass: 168.19 g/mol
Monoisotopic mass: 168.08987762

Names & identifiers

Preferred name: Ethyl 1,4-dimethyl-1H-pyrazole-5-carboxylate
IUPAC: ethyl 1,4-dimethylpyrazole-5-carboxylate
English name: ethyl 1,4-diMethyl-1H-pyrazole-5-carboxylate
Molecular formula: C8H12N2O2
Molecular weight: 168.19

Names & synonyms

Ethyl 1,4-dimethyl-1H-pyrazole-5-carboxylate68809-64-3DTXSID30618011RefChem:341924DTXCID90568765MFCD22581286ETHYL 2,4-DIMETHYLPYRAZOLE-3-CARBOXYLATEethyl1,4-dimethyl-1H-pyrazole-5-carboxylateSCHEMBL2521960DXLLCQUNSCYBAB-UHFFFAOYSA-NAKOS022174771AS-66259

Show more names

Ethyl 1,4-dimethyl-1H-pyrazol-5-carboxylate1H-Pyrazole-5-carboxylic acid, 1,4-dimethyl-, ethyl ester

DB-360302CS-0055082F30433F3401372,4-Dimethyl-2H-pyrazole-3-carboxylic acid ethyl ester

Database identifiers

CAS: 68809-64-3
PubChem CID: 21784699
DTXSID: DTXSID30618011
Nikkaji: J1.087.528E

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 44.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 172

Physicochemical properties

storage temp.: 2 · 2-8°C
InChI: InChI=1S/C8H12N2O2/c1-4-12-8(11)7-6(2)5-9-10(7)3/h5H,4H2,1-3H3
InChIKey: DXLLCQUNSCYBAB-UHFFFAOYSA-N
SMILES: N1(C)C(C(OCC)=O)=C(C)C=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338